CID 91868785

C41H35BiS2 — CID 91868785

IUPAC—
SMILESCc1cccc(-c2cccc(-c3cccc(C)c3)c2SC([Bi])Sc2c(-c3cccc(C)c3)cccc2-c2cccc(C)c2)c1
InChIInChI=1S/C41H35S2.Bi/c1-28-11-5-15-32(23-28)36-19-9-20-37(33-16-6-12-29(2)24-33)40(36)42-27-43-41-38(34-17-7-13-30(3)25-34)21-10-22-39(41)35-18-8-14-31(4)26-35;/h5-27H,1-4H3;
InChIKeyUTXQKODTRZVJPN-UHFFFAOYSA-N
MW800.85 g/mol
LogP11.92
Rot. Bonds8

About CID 91868785

CID 91868785 (PubChem CID 91868785) has the molecular formula C41H35BiS2 and a molecular weight of 800.85 g/mol.

Molecular Properties

Compound NameCID 91868785
PubChem CID91868785
Molecular FormulaC41H35BiS2
Molecular Weight800.85 g/mol
Exact Mass800.20
IUPAC Name—
SMILESCc1cccc(-c2cccc(-c3cccc(C)c3)c2SC([Bi])Sc2c(-c3cccc(C)c3)cccc2-c2cccc(C)c2)c1
InChIInChI=1S/C41H35S2.Bi/c1-28-11-5-15-32(23-28)36-19-9-20-37(33-16-6-12-29(2)24-33)40(36)42-27-43-41-38(34-17-7-13-30(3)25-34)21-10-22-39(41)35-18-8-14-31(4)26-35;/h5-27H,1-4H3;
InChIKeyUTXQKODTRZVJPN-UHFFFAOYSA-N
XLogP11.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.85
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91868785?
The IUPAC name of CID 91868785 (CID 91868785) is not available.
What is the SMILES notation for CID 91868785?
The canonical SMILES for CID 91868785 is Cc1cccc(-c2cccc(-c3cccc(C)c3)c2SC([Bi])Sc2c(-c3cccc(C)c3)cccc2-c2cccc(C)c2)c1.
What is the InChIKey of CID 91868785?
The InChIKey is UTXQKODTRZVJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35S2.Bi/c1-28-11-5-15-32(23-28)36-19-9-20-37(33-16-6-12-29(2)24-33)40(36)42-27-43-41-38(34-17-7-13-30(3)25-34)21-10-22-39(41)35-18-8-14-31(4)26-35;/h5-27H,1-4H3;.
What are the key properties of CID 91868785?
CID 91868785 has a molecular weight of 800.85 g/mol, XLogP of 11.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91868785 is sourced from PubChem (CID 91868785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).